2-(4-bromo-2-methylphenyl)-1,3-thiazole-4-carboxylic acid

• ChemBase ID: 807478
• Molecular Formular: C11H8BrNO2S
• Molecular Mass: 298.15572
• Monoisotopic Mass: 296.9459115
• SMILES: s1c(nc(c1)C(=O)O)c1c(cc(cc1)Br)C
• Canonical SMILES: Brc1ccc(c(c1)C)c1scc(n1)C(=O)O
• InChI: InChI=1S/C11H8BrNO2S/c1-6-4-7(12)2-3-8(6)10-13-9(5-16-10)11(14)15/h2-5H,1H3,(H,14,15)
• InChIKey: RRTRXJWQRUKQKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromo-2-methylphenyl)-1,3-thiazole-4-carboxylic acid
• IUPAC Traditional name: 2-(4-bromo-2-methylphenyl)-1,3-thiazole-4-carboxylic acid
• Synonyms: 2-(4-BROMO-2-METHYL-PHENYL)-THIAZOLE-4-CARBOXYLIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.1770372
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.680911
• LogD (pH = 7.4): 0.53254426
• Log P: 3.9824162
• Molar Refractivity: 75.9162 cm^3
• Polarizability: 25.37419 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%